USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.11) USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= -0.363 (180deg=-1.62!) USER MOD Single : A 31 THR OG1 : rot 84:sc= 1.14 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 167:sc= 1.17 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= 1.06 (180deg=0.816) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.995 K(o=-1,f=-1.9!) USER MOD Single : A 55 LYS NZ :NH3+ -111:sc= 1.42 (180deg=-0.109) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 178:sc= 1.91 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.572 -8.975 2.535 1.00 12.34 N ATOM 83 CA PHE A 7 8.456 -8.910 1.595 1.00 72.33 C ATOM 84 C PHE A 7 7.169 -8.498 2.304 1.00 64.42 C ATOM 85 O PHE A 7 7.095 -8.506 3.533 1.00 12.34 O ATOM 86 CB PHE A 7 8.256 -10.260 0.897 1.00 10.32 C ATOM 87 CG PHE A 7 8.754 -11.438 1.687 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.153 -11.790 2.884 1.00 51.23 C ATOM 89 CD2 PHE A 7 9.823 -12.193 1.231 1.00 14.34 C ATOM 90 CE1 PHE A 7 8.609 -12.872 3.613 1.00 21.01 C ATOM 91 CE2 PHE A 7 10.284 -13.277 1.955 1.00 1.23 C ATOM 92 CZ PHE A 7 9.675 -13.616 3.147 1.00 33.20 C ATOM 0 HA PHE A 7 8.697 -8.157 0.845 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.194 -10.397 0.691 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.767 -10.239 -0.065 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.318 -11.212 3.252 1.00 51.23 H new ATOM 0 HD2 PHE A 7 10.302 -11.931 0.299 1.00 14.34 H new ATOM 0 HE1 PHE A 7 8.132 -13.135 4.546 1.00 21.01 H new ATOM 0 HE2 PHE A 7 11.118 -13.857 1.589 1.00 1.23 H new ATOM 0 HZ PHE A 7 10.032 -14.463 3.715 1.00 33.20 H new ATOM 102 N PRO A 8 6.132 -8.130 1.532 1.00 43.45 N ATOM 103 CA PRO A 8 4.844 -7.713 2.078 1.00 73.54 C ATOM 104 C PRO A 8 3.920 -8.896 2.338 1.00 53.23 C ATOM 105 O PRO A 8 4.352 -10.048 2.318 1.00 60.40 O ATOM 106 CB PRO A 8 4.288 -6.840 0.959 1.00 63.11 C ATOM 107 CG PRO A 8 4.791 -7.486 -0.288 1.00 22.45 C ATOM 108 CD PRO A 8 6.132 -8.089 0.055 1.00 2.34 C ATOM 0 HA PRO A 8 4.935 -7.210 3.041 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.199 -6.809 0.981 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.638 -5.811 1.044 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.098 -8.252 -0.635 1.00 22.45 H new ATOM 0 HG3 PRO A 8 4.888 -6.756 -1.092 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.244 -9.085 -0.373 1.00 2.34 H new ATOM 0 HD3 PRO A 8 6.953 -7.483 -0.328 1.00 2.34 H new ATOM 116 N CYS A 9 2.644 -8.608 2.572 1.00 73.50 N ATOM 117 CA CYS A 9 1.664 -9.657 2.823 1.00 71.31 C ATOM 118 C CYS A 9 0.787 -9.880 1.596 1.00 50.22 C ATOM 119 O CYS A 9 0.282 -10.978 1.375 1.00 63.45 O ATOM 120 CB CYS A 9 0.798 -9.312 4.041 1.00 35.35 C ATOM 121 SG CYS A 9 -0.390 -7.954 3.772 1.00 61.45 S ATOM 0 H CYS A 9 2.266 -7.661 2.593 1.00 73.50 H new ATOM 0 HA CYS A 9 2.204 -10.580 3.034 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.248 -10.203 4.343 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.452 -9.045 4.871 1.00 35.35 H new ATOM 126 N TRP A 10 0.608 -8.829 0.799 1.00 35.33 N ATOM 127 CA TRP A 10 -0.210 -8.914 -0.403 1.00 21.04 C ATOM 128 C TRP A 10 0.468 -9.767 -1.472 1.00 44.23 C ATOM 129 O TRP A 10 -0.180 -10.236 -2.407 1.00 71.43 O ATOM 130 CB TRP A 10 -0.495 -7.515 -0.951 1.00 52.13 C ATOM 131 CG TRP A 10 0.731 -6.670 -1.115 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.275 -5.820 -0.195 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.559 -6.584 -2.277 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.392 -5.212 -0.717 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.587 -5.666 -1.994 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.529 -7.197 -3.530 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.576 -5.348 -2.922 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.510 -6.881 -4.451 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.523 -5.964 -4.142 1.00 22.11 C ATOM 0 H TRP A 10 1.019 -7.910 0.966 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.153 -9.391 -0.135 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.993 -7.607 -1.916 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.189 -7.007 -0.281 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.885 -5.650 0.798 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.980 -4.534 -0.232 1.00 32.22 H new ATOM 0 HE3 TRP A 10 0.753 -7.906 -3.776 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.357 -4.640 -2.686 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.495 -7.349 -5.424 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.277 -5.739 -4.882 1.00 22.11 H new ATOM 150 N LEU A 11 1.774 -9.967 -1.328 1.00 50.21 N ATOM 151 CA LEU A 11 2.532 -10.764 -2.282 1.00 53.45 C ATOM 152 C LEU A 11 2.396 -12.256 -1.983 1.00 25.11 C ATOM 153 O LEU A 11 2.643 -13.095 -2.850 1.00 5.44 O ATOM 154 CB LEU A 11 4.004 -10.352 -2.261 1.00 42.15 C ATOM 155 CG LEU A 11 4.342 -9.139 -3.127 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.800 -8.738 -2.951 1.00 40.54 C ATOM 157 CD2 LEU A 11 4.040 -9.434 -4.590 1.00 3.13 C ATOM 0 H LEU A 11 2.328 -9.588 -0.560 1.00 50.21 H new ATOM 0 HA LEU A 11 2.126 -10.580 -3.277 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.292 -10.138 -1.232 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.608 -11.197 -2.592 1.00 42.15 H new ATOM 0 HG LEU A 11 3.721 -8.303 -2.805 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.017 -7.873 -3.577 1.00 40.54 H new ATOM 0 HD12 LEU A 11 5.985 -8.486 -1.907 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.443 -9.568 -3.243 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.285 -8.561 -5.195 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.637 -10.284 -4.920 1.00 3.13 H new ATOM 0 HD23 LEU A 11 2.981 -9.668 -4.703 1.00 3.13 H new ATOM 169 N VAL A 12 1.998 -12.581 -0.757 1.00 72.05 N ATOM 170 CA VAL A 12 1.828 -13.974 -0.352 1.00 61.41 C ATOM 171 C VAL A 12 0.436 -14.228 0.227 1.00 70.23 C ATOM 172 O VAL A 12 0.120 -15.348 0.627 1.00 21.03 O ATOM 173 CB VAL A 12 2.885 -14.388 0.688 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.233 -14.615 0.021 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.996 -13.342 1.787 1.00 31.11 C ATOM 0 H VAL A 12 1.787 -11.901 -0.027 1.00 72.05 H new ATOM 0 HA VAL A 12 1.953 -14.575 -1.253 1.00 61.41 H new ATOM 0 HB VAL A 12 2.568 -15.326 1.143 1.00 12.31 H new ATOM 0 HG11 VAL A 12 4.966 -14.907 0.773 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.142 -15.406 -0.723 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.558 -13.695 -0.465 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.748 -13.654 2.512 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.286 -12.386 1.351 1.00 31.11 H new ATOM 0 HG23 VAL A 12 2.033 -13.236 2.287 1.00 31.11 H new ATOM 185 N GLU A 13 -0.395 -13.187 0.271 1.00 30.51 N ATOM 186 CA GLU A 13 -1.749 -13.312 0.804 1.00 62.23 C ATOM 187 C GLU A 13 -2.739 -12.511 -0.035 1.00 71.05 C ATOM 188 O GLU A 13 -2.350 -11.793 -0.956 1.00 13.44 O ATOM 189 CB GLU A 13 -1.806 -12.822 2.254 1.00 35.34 C ATOM 190 CG GLU A 13 -0.862 -13.558 3.192 1.00 12.21 C ATOM 191 CD GLU A 13 -0.045 -12.620 4.057 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.587 -12.118 5.063 1.00 73.20 O ATOM 193 OE2 GLU A 13 1.138 -12.389 3.729 1.00 73.11 O ATOM 0 H GLU A 13 -0.154 -12.251 -0.055 1.00 30.51 H new ATOM 0 HA GLU A 13 -2.022 -14.367 0.768 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.569 -11.758 2.277 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.826 -12.929 2.623 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.440 -14.225 3.832 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.189 -14.183 2.606 1.00 12.21 H new ATOM 200 N GLU A 14 -4.018 -12.630 0.302 1.00 64.30 N ATOM 201 CA GLU A 14 -5.065 -11.905 -0.409 1.00 13.44 C ATOM 202 C GLU A 14 -5.275 -10.537 0.225 1.00 41.45 C ATOM 203 O GLU A 14 -5.609 -10.435 1.404 1.00 52.02 O ATOM 204 CB GLU A 14 -6.378 -12.692 -0.390 1.00 52.51 C ATOM 205 CG GLU A 14 -6.192 -14.200 -0.445 1.00 60.12 C ATOM 206 CD GLU A 14 -7.511 -14.947 -0.485 1.00 4.11 C ATOM 207 OE1 GLU A 14 -8.374 -14.585 -1.312 1.00 13.01 O ATOM 208 OE2 GLU A 14 -7.681 -15.895 0.310 1.00 61.43 O ATOM 0 H GLU A 14 -4.355 -13.221 1.062 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.751 -11.778 -1.445 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -6.931 -12.436 0.514 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.990 -12.380 -1.236 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -5.605 -14.458 -1.326 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -5.621 -14.524 0.425 1.00 60.12 H new ATOM 215 N PHE A 15 -5.065 -9.487 -0.558 1.00 62.02 N ATOM 216 CA PHE A 15 -5.219 -8.125 -0.061 1.00 62.31 C ATOM 217 C PHE A 15 -6.490 -7.473 -0.593 1.00 64.22 C ATOM 218 O PHE A 15 -7.003 -7.848 -1.647 1.00 62.13 O ATOM 219 CB PHE A 15 -3.995 -7.284 -0.435 1.00 15.21 C ATOM 220 CG PHE A 15 -3.996 -6.803 -1.860 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.722 -5.681 -2.223 1.00 73.42 C ATOM 222 CD2 PHE A 15 -3.271 -7.472 -2.833 1.00 11.34 C ATOM 223 CE1 PHE A 15 -4.725 -5.234 -3.530 1.00 0.35 C ATOM 224 CE2 PHE A 15 -3.270 -7.030 -4.142 1.00 35.01 C ATOM 225 CZ PHE A 15 -3.998 -5.909 -4.491 1.00 31.13 C ATOM 0 H PHE A 15 -4.788 -9.551 -1.538 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.302 -8.175 1.025 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -3.943 -6.421 0.229 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.095 -7.874 -0.262 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.292 -5.149 -1.476 1.00 73.42 H new ATOM 0 HD2 PHE A 15 -2.700 -8.349 -2.565 1.00 11.34 H new ATOM 0 HE1 PHE A 15 -5.295 -4.358 -3.800 1.00 0.35 H new ATOM 0 HE2 PHE A 15 -2.701 -7.560 -4.891 1.00 35.01 H new ATOM 0 HZ PHE A 15 -3.999 -5.561 -5.513 1.00 31.13 H new ATOM 235 N VAL A 16 -6.985 -6.490 0.149 1.00 2.41 N ATOM 236 CA VAL A 16 -8.189 -5.770 -0.237 1.00 31.43 C ATOM 237 C VAL A 16 -7.999 -4.268 -0.068 1.00 22.11 C ATOM 238 O VAL A 16 -7.751 -3.786 1.038 1.00 75.14 O ATOM 239 CB VAL A 16 -9.408 -6.220 0.591 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.933 -7.556 0.089 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.052 -6.298 2.068 1.00 44.24 C ATOM 0 H VAL A 16 -6.568 -6.173 1.024 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.374 -5.999 -1.287 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.198 -5.479 0.471 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.794 -7.856 0.687 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.232 -7.461 -0.955 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.151 -8.310 0.175 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.925 -6.617 2.636 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.244 -7.016 2.210 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.731 -5.317 2.417 1.00 44.24 H new ATOM 251 N VAL A 17 -8.109 -3.530 -1.167 1.00 45.11 N ATOM 252 CA VAL A 17 -7.941 -2.082 -1.132 1.00 30.33 C ATOM 253 C VAL A 17 -8.944 -1.433 -0.187 1.00 63.52 C ATOM 254 O VAL A 17 -10.068 -1.119 -0.578 1.00 3.11 O ATOM 255 CB VAL A 17 -8.098 -1.459 -2.532 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.711 0.012 -2.509 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.266 -2.221 -3.553 1.00 3.11 C ATOM 0 H VAL A 17 -8.313 -3.910 -2.091 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.930 -1.894 -0.771 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.145 -1.531 -2.825 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.828 0.435 -3.507 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.355 0.547 -1.810 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.672 0.110 -2.193 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.390 -1.766 -4.536 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.215 -2.184 -3.266 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.596 -3.259 -3.590 1.00 3.11 H new ATOM 267 N ALA A 18 -8.526 -1.224 1.057 1.00 24.25 N ATOM 268 CA ALA A 18 -9.385 -0.600 2.056 1.00 24.50 C ATOM 269 C ALA A 18 -9.270 0.917 1.984 1.00 10.51 C ATOM 270 O ALA A 18 -10.210 1.641 2.311 1.00 72.45 O ATOM 271 CB ALA A 18 -9.025 -1.096 3.448 1.00 51.34 C ATOM 0 H ALA A 18 -7.598 -1.477 1.397 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.418 -0.877 1.847 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.675 -0.621 4.183 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.155 -2.177 3.494 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.987 -0.846 3.666 1.00 51.34 H new ATOM 277 N GLU A 19 -8.107 1.390 1.548 1.00 44.14 N ATOM 278 CA GLU A 19 -7.853 2.819 1.422 1.00 31.20 C ATOM 279 C GLU A 19 -7.134 3.119 0.112 1.00 13.33 C ATOM 280 O GLU A 19 -5.984 2.724 -0.077 1.00 51.44 O ATOM 281 CB GLU A 19 -7.012 3.314 2.601 1.00 2.32 C ATOM 282 CG GLU A 19 -7.550 2.885 3.956 1.00 73.04 C ATOM 283 CD GLU A 19 -7.690 4.045 4.923 1.00 2.05 C ATOM 284 OE1 GLU A 19 -6.654 4.620 5.314 1.00 12.41 O ATOM 285 OE2 GLU A 19 -8.838 4.378 5.287 1.00 60.55 O ATOM 0 H GLU A 19 -7.322 0.799 1.275 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.811 3.340 1.425 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -5.993 2.943 2.490 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -6.961 4.402 2.568 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.521 2.409 3.823 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -6.885 2.137 4.386 1.00 73.04 H new ATOM 292 N GLU A 20 -7.815 3.818 -0.794 1.00 40.43 N ATOM 293 CA GLU A 20 -7.228 4.166 -2.085 1.00 21.44 C ATOM 294 C GLU A 20 -5.838 4.760 -1.899 1.00 4.42 C ATOM 295 O GLU A 20 -5.475 5.175 -0.798 1.00 22.04 O ATOM 296 CB GLU A 20 -8.128 5.153 -2.830 1.00 70.02 C ATOM 297 CG GLU A 20 -9.480 4.574 -3.210 1.00 42.32 C ATOM 298 CD GLU A 20 -10.400 5.605 -3.836 1.00 42.34 C ATOM 299 OE1 GLU A 20 -10.081 6.092 -4.940 1.00 64.14 O ATOM 300 OE2 GLU A 20 -11.439 5.924 -3.220 1.00 12.54 O ATOM 0 H GLU A 20 -8.769 4.153 -0.659 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.139 3.256 -2.678 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.281 6.034 -2.207 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.618 5.487 -3.734 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -9.335 3.750 -3.908 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -9.956 4.159 -2.322 1.00 42.32 H new ATOM 307 N CYS A 21 -5.053 4.786 -2.971 1.00 30.53 N ATOM 308 CA CYS A 21 -3.701 5.317 -2.893 1.00 64.42 C ATOM 309 C CYS A 21 -3.686 6.829 -3.069 1.00 40.01 C ATOM 310 O CYS A 21 -4.434 7.384 -3.874 1.00 62.45 O ATOM 311 CB CYS A 21 -2.787 4.643 -3.919 1.00 45.44 C ATOM 312 SG CYS A 21 -3.168 5.023 -5.657 1.00 71.30 S ATOM 0 H CYS A 21 -5.328 4.449 -3.894 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.319 5.094 -1.897 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.758 4.939 -3.716 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.842 3.564 -3.778 1.00 45.44 H new ATOM 317 N SER A 22 -2.831 7.490 -2.294 1.00 65.32 N ATOM 318 CA SER A 22 -2.716 8.944 -2.340 1.00 10.12 C ATOM 319 C SER A 22 -1.256 9.383 -2.389 1.00 65.14 C ATOM 320 O SER A 22 -0.350 8.598 -2.114 1.00 32.50 O ATOM 321 CB SER A 22 -3.410 9.572 -1.131 1.00 25.22 C ATOM 322 OG SER A 22 -4.409 8.710 -0.611 1.00 65.11 O ATOM 0 H SER A 22 -2.206 7.040 -1.625 1.00 65.32 H new ATOM 0 HA SER A 22 -3.206 9.288 -3.251 1.00 10.12 H new ATOM 0 HB2 SER A 22 -2.674 9.789 -0.357 1.00 25.22 H new ATOM 0 HB3 SER A 22 -3.859 10.522 -1.419 1.00 25.22 H new ATOM 0 HG SER A 22 -4.837 9.134 0.162 1.00 65.11 H new ATOM 328 N PRO A 23 -1.013 10.659 -2.744 1.00 12.03 N ATOM 329 CA PRO A 23 0.340 11.217 -2.838 1.00 21.13 C ATOM 330 C PRO A 23 1.224 10.837 -1.655 1.00 45.21 C ATOM 331 O PRO A 23 0.732 10.447 -0.596 1.00 51.53 O ATOM 332 CB PRO A 23 0.090 12.723 -2.860 1.00 35.35 C ATOM 333 CG PRO A 23 -1.246 12.867 -3.502 1.00 55.13 C ATOM 334 CD PRO A 23 -2.044 11.662 -3.079 1.00 54.30 C ATOM 0 HA PRO A 23 0.875 10.840 -3.710 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.094 13.141 -1.853 1.00 35.35 H new ATOM 0 HB3 PRO A 23 0.861 13.246 -3.426 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.734 13.789 -3.184 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.154 12.912 -4.587 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.680 11.884 -2.222 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.697 11.313 -3.879 1.00 54.30 H new ATOM 342 N CYS A 24 2.533 10.954 -1.851 1.00 64.21 N ATOM 343 CA CYS A 24 3.500 10.623 -0.812 1.00 41.12 C ATOM 344 C CYS A 24 4.270 11.865 -0.373 1.00 42.30 C ATOM 345 O CYS A 24 4.948 12.503 -1.179 1.00 75.22 O ATOM 346 CB CYS A 24 4.471 9.560 -1.323 1.00 22.43 C ATOM 347 SG CYS A 24 3.674 7.992 -1.788 1.00 62.54 S ATOM 0 H CYS A 24 2.950 11.277 -2.724 1.00 64.21 H new ATOM 0 HA CYS A 24 2.959 10.231 0.050 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.004 9.955 -2.188 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.216 9.362 -0.552 1.00 22.43 H new ATOM 352 N SER A 25 4.163 12.202 0.908 1.00 62.44 N ATOM 353 CA SER A 25 4.851 13.367 1.454 1.00 2.22 C ATOM 354 C SER A 25 6.355 13.269 1.224 1.00 70.25 C ATOM 355 O SER A 25 6.836 12.340 0.576 1.00 14.45 O ATOM 356 CB SER A 25 4.559 13.502 2.950 1.00 74.44 C ATOM 357 OG SER A 25 4.424 14.863 3.322 1.00 60.02 O ATOM 0 H SER A 25 3.606 11.685 1.588 1.00 62.44 H new ATOM 0 HA SER A 25 4.481 14.252 0.937 1.00 2.22 H new ATOM 0 HB2 SER A 25 3.644 12.962 3.195 1.00 74.44 H new ATOM 0 HB3 SER A 25 5.364 13.043 3.524 1.00 74.44 H new ATOM 0 HG SER A 25 4.236 14.923 4.282 1.00 60.02 H new ATOM 363 N ASN A 26 7.095 14.235 1.760 1.00 2.45 N ATOM 364 CA ASN A 26 8.546 14.258 1.613 1.00 61.34 C ATOM 365 C ASN A 26 9.177 13.009 2.218 1.00 52.52 C ATOM 366 O ASN A 26 10.219 12.542 1.758 1.00 3.14 O ATOM 367 CB ASN A 26 9.126 15.509 2.276 1.00 2.43 C ATOM 368 CG ASN A 26 8.404 16.774 1.856 1.00 24.53 C ATOM 369 OD1 ASN A 26 7.649 17.360 2.632 1.00 4.30 O ATOM 370 ND2 ASN A 26 8.633 17.204 0.621 1.00 71.53 N ATOM 0 H ASN A 26 6.714 15.012 2.300 1.00 2.45 H new ATOM 0 HA ASN A 26 8.777 14.278 0.548 1.00 61.34 H new ATOM 0 HB2 ASN A 26 9.067 15.403 3.359 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.182 15.595 2.021 1.00 2.43 H new ATOM 0 HD21 ASN A 26 8.176 18.051 0.283 1.00 71.53 H new ATOM 0 HD22 ASN A 26 9.266 16.688 0.010 1.00 71.53 H new ATOM 377 N PHE A 27 8.538 12.470 3.252 1.00 41.14 N ATOM 378 CA PHE A 27 9.039 11.275 3.921 1.00 41.32 C ATOM 379 C PHE A 27 8.399 10.018 3.342 1.00 71.23 C ATOM 380 O PHE A 27 9.016 8.953 3.310 1.00 42.14 O ATOM 381 CB PHE A 27 8.767 11.353 5.424 1.00 24.41 C ATOM 382 CG PHE A 27 9.862 12.032 6.198 1.00 14.35 C ATOM 383 CD1 PHE A 27 11.104 11.435 6.334 1.00 4.42 C ATOM 384 CD2 PHE A 27 9.647 13.267 6.789 1.00 64.20 C ATOM 385 CE1 PHE A 27 12.113 12.056 7.045 1.00 72.30 C ATOM 386 CE2 PHE A 27 10.652 13.893 7.502 1.00 5.30 C ATOM 387 CZ PHE A 27 11.886 13.286 7.630 1.00 64.12 C ATOM 0 H PHE A 27 7.673 12.842 3.644 1.00 41.14 H new ATOM 0 HA PHE A 27 10.115 11.222 3.756 1.00 41.32 H new ATOM 0 HB2 PHE A 27 7.832 11.888 5.588 1.00 24.41 H new ATOM 0 HB3 PHE A 27 8.630 10.344 5.813 1.00 24.41 H new ATOM 0 HD1 PHE A 27 11.286 10.473 5.879 1.00 4.42 H new ATOM 0 HD2 PHE A 27 8.684 13.745 6.691 1.00 64.20 H new ATOM 0 HE1 PHE A 27 13.078 11.580 7.143 1.00 72.30 H new ATOM 0 HE2 PHE A 27 10.473 14.855 7.958 1.00 5.30 H new ATOM 0 HZ PHE A 27 12.673 13.773 8.187 1.00 64.12 H new ATOM 397 N ARG A 28 7.158 10.147 2.885 1.00 22.22 N ATOM 398 CA ARG A 28 6.433 9.020 2.309 1.00 53.32 C ATOM 399 C ARG A 28 7.040 8.609 0.971 1.00 23.30 C ATOM 400 O ARG A 28 7.188 7.421 0.684 1.00 30.43 O ATOM 401 CB ARG A 28 4.957 9.374 2.127 1.00 15.32 C ATOM 402 CG ARG A 28 4.061 8.161 1.933 1.00 53.34 C ATOM 403 CD ARG A 28 2.740 8.317 2.672 1.00 33.12 C ATOM 404 NE ARG A 28 1.594 8.038 1.808 1.00 10.41 N ATOM 405 CZ ARG A 28 0.375 7.758 2.262 1.00 5.44 C ATOM 406 NH1 ARG A 28 0.138 7.718 3.567 1.00 3.24 N ATOM 407 NH2 ARG A 28 -0.611 7.517 1.408 1.00 51.31 N ATOM 0 H ARG A 28 6.633 11.021 2.902 1.00 22.22 H new ATOM 0 HA ARG A 28 6.514 8.179 2.997 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.615 9.932 2.999 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.853 10.034 1.265 1.00 15.32 H new ATOM 0 HG2 ARG A 28 3.869 8.016 0.870 1.00 53.34 H new ATOM 0 HG3 ARG A 28 4.575 7.268 2.289 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.721 7.643 3.528 1.00 33.12 H new ATOM 0 HD3 ARG A 28 2.661 9.331 3.063 1.00 33.12 H new ATOM 0 HE ARG A 28 1.737 8.059 0.798 1.00 10.41 H new ATOM 0 HH11 ARG A 28 0.892 7.902 4.228 1.00 3.24 H new ATOM 0 HH12 ARG A 28 -0.799 7.503 3.909 1.00 3.24 H new ATOM 0 HH21 ARG A 28 -0.435 7.546 0.404 1.00 51.31 H new ATOM 0 HH22 ARG A 28 -1.546 7.302 1.756 1.00 51.31 H new ATOM 421 N ALA A 29 7.388 9.598 0.154 1.00 64.15 N ATOM 422 CA ALA A 29 7.976 9.338 -1.154 1.00 43.54 C ATOM 423 C ALA A 29 9.424 8.876 -1.027 1.00 41.43 C ATOM 424 O ALA A 29 9.923 8.128 -1.869 1.00 0.32 O ATOM 425 CB ALA A 29 7.893 10.582 -2.026 1.00 22.10 C ATOM 0 H ALA A 29 7.273 10.587 0.375 1.00 64.15 H new ATOM 0 HA ALA A 29 7.408 8.536 -1.625 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.336 10.374 -3.000 1.00 22.10 H new ATOM 0 HB2 ALA A 29 6.849 10.867 -2.155 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.435 11.398 -1.548 1.00 22.10 H new ATOM 431 N LYS A 30 10.097 9.328 0.026 1.00 63.32 N ATOM 432 CA LYS A 30 11.489 8.962 0.259 1.00 21.21 C ATOM 433 C LYS A 30 11.590 7.632 1.001 1.00 71.31 C ATOM 434 O LYS A 30 12.557 6.889 0.833 1.00 20.25 O ATOM 435 CB LYS A 30 12.200 10.057 1.056 1.00 54.31 C ATOM 436 CG LYS A 30 12.410 11.341 0.270 1.00 43.22 C ATOM 437 CD LYS A 30 13.803 11.402 -0.336 1.00 73.04 C ATOM 438 CE LYS A 30 14.745 12.237 0.516 1.00 54.22 C ATOM 439 NZ LYS A 30 14.172 13.576 0.829 1.00 13.54 N ATOM 0 H LYS A 30 9.701 9.949 0.732 1.00 63.32 H new ATOM 0 HA LYS A 30 11.974 8.853 -0.711 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.619 10.279 1.951 1.00 54.31 H new ATOM 0 HB3 LYS A 30 13.168 9.682 1.389 1.00 54.31 H new ATOM 0 HG2 LYS A 30 11.664 11.410 -0.522 1.00 43.22 H new ATOM 0 HG3 LYS A 30 12.259 12.199 0.925 1.00 43.22 H new ATOM 0 HD2 LYS A 30 14.201 10.392 -0.438 1.00 73.04 H new ATOM 0 HD3 LYS A 30 13.746 11.825 -1.339 1.00 73.04 H new ATOM 0 HE2 LYS A 30 14.960 11.708 1.445 1.00 54.22 H new ATOM 0 HE3 LYS A 30 15.693 12.361 -0.007 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 14.940 14.273 0.904 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 13.519 13.860 0.071 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 13.657 13.531 1.731 1.00 13.54 H new ATOM 453 N THR A 31 10.586 7.338 1.821 1.00 61.53 N ATOM 454 CA THR A 31 10.566 6.098 2.589 1.00 13.24 C ATOM 455 C THR A 31 9.888 4.979 1.804 1.00 42.45 C ATOM 456 O THR A 31 10.450 3.897 1.636 1.00 34.10 O ATOM 457 CB THR A 31 9.845 6.312 3.920 1.00 11.02 C ATOM 458 OG1 THR A 31 10.428 7.382 4.641 1.00 32.44 O ATOM 459 CG2 THR A 31 9.868 5.091 4.816 1.00 22.32 C ATOM 0 H THR A 31 9.777 7.941 1.971 1.00 61.53 H new ATOM 0 HA THR A 31 11.598 5.805 2.784 1.00 13.24 H new ATOM 0 HB THR A 31 8.811 6.531 3.655 1.00 11.02 H new ATOM 0 HG1 THR A 31 10.052 8.231 4.327 1.00 32.44 H new ATOM 0 HG21 THR A 31 9.339 5.310 5.744 1.00 22.32 H new ATOM 0 HG22 THR A 31 9.381 4.258 4.309 1.00 22.32 H new ATOM 0 HG23 THR A 31 10.901 4.824 5.041 1.00 22.32 H new ATOM 467 N THR A 32 8.676 5.247 1.328 1.00 45.15 N ATOM 468 CA THR A 32 7.921 4.261 0.564 1.00 43.11 C ATOM 469 C THR A 32 8.376 4.234 -0.895 1.00 2.54 C ATOM 470 O THR A 32 8.163 5.194 -1.635 1.00 63.31 O ATOM 471 CB THR A 32 6.424 4.571 0.636 1.00 61.10 C ATOM 472 OG1 THR A 32 6.013 4.746 1.981 1.00 32.05 O ATOM 473 CG2 THR A 32 5.559 3.490 0.028 1.00 2.45 C ATOM 0 H THR A 32 8.196 6.138 1.458 1.00 45.15 H new ATOM 0 HA THR A 32 8.106 3.280 1.001 1.00 43.11 H new ATOM 0 HB THR A 32 6.290 5.486 0.060 1.00 61.10 H new ATOM 0 HG1 THR A 32 5.054 4.945 2.007 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.510 3.773 0.112 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.818 3.365 -1.023 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.725 2.551 0.556 1.00 2.45 H new ATOM 481 N PRO A 33 9.009 3.129 -1.333 1.00 11.43 N ATOM 482 CA PRO A 33 9.489 2.991 -2.713 1.00 45.13 C ATOM 483 C PRO A 33 8.350 2.828 -3.718 1.00 31.43 C ATOM 484 O PRO A 33 8.571 2.856 -4.928 1.00 12.40 O ATOM 485 CB PRO A 33 10.344 1.723 -2.667 1.00 10.30 C ATOM 486 CG PRO A 33 9.779 0.929 -1.540 1.00 12.03 C ATOM 487 CD PRO A 33 9.307 1.932 -0.524 1.00 41.42 C ATOM 0 HA PRO A 33 10.031 3.878 -3.042 1.00 45.13 H new ATOM 0 HB2 PRO A 33 10.288 1.173 -3.606 1.00 10.30 H new ATOM 0 HB3 PRO A 33 11.395 1.959 -2.498 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.956 0.300 -1.879 1.00 12.03 H new ATOM 0 HG3 PRO A 33 10.532 0.266 -1.114 1.00 12.03 H new ATOM 0 HD2 PRO A 33 8.425 1.578 0.009 1.00 41.42 H new ATOM 0 HD3 PRO A 33 10.072 2.135 0.225 1.00 41.42 H new ATOM 495 N GLU A 34 7.132 2.658 -3.211 1.00 11.32 N ATOM 496 CA GLU A 34 5.962 2.491 -4.068 1.00 53.25 C ATOM 497 C GLU A 34 5.504 3.828 -4.655 1.00 10.23 C ATOM 498 O GLU A 34 4.563 3.875 -5.448 1.00 54.24 O ATOM 499 CB GLU A 34 4.820 1.848 -3.277 1.00 63.21 C ATOM 500 CG GLU A 34 4.455 0.454 -3.761 1.00 20.42 C ATOM 501 CD GLU A 34 5.407 -0.609 -3.248 1.00 61.21 C ATOM 502 OE1 GLU A 34 5.470 -0.805 -2.017 1.00 71.10 O ATOM 503 OE2 GLU A 34 6.088 -1.246 -4.078 1.00 20.23 O ATOM 0 H GLU A 34 6.930 2.632 -2.212 1.00 11.32 H new ATOM 0 HA GLU A 34 6.242 1.839 -4.895 1.00 53.25 H new ATOM 0 HB2 GLU A 34 5.101 1.796 -2.225 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.940 2.488 -3.340 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.442 0.215 -3.438 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.454 0.440 -4.851 1.00 20.42 H new ATOM 510 N CYS A 35 6.171 4.912 -4.263 1.00 34.03 N ATOM 511 CA CYS A 35 5.826 6.242 -4.754 1.00 51.31 C ATOM 512 C CYS A 35 6.711 6.641 -5.933 1.00 2.43 C ATOM 513 O CYS A 35 6.911 7.826 -6.197 1.00 20.32 O ATOM 514 CB CYS A 35 5.967 7.266 -3.628 1.00 24.41 C ATOM 515 SG CYS A 35 5.239 6.728 -2.047 1.00 51.41 S ATOM 0 H CYS A 35 6.952 4.894 -3.608 1.00 34.03 H new ATOM 0 HA CYS A 35 4.792 6.220 -5.097 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.025 7.481 -3.476 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.494 8.198 -3.936 1.00 24.41 H new ATOM 520 N GLY A 36 7.247 5.644 -6.631 1.00 63.22 N ATOM 521 CA GLY A 36 8.113 5.914 -7.766 1.00 52.33 C ATOM 522 C GLY A 36 7.379 5.946 -9.096 1.00 55.01 C ATOM 523 O GLY A 36 7.587 6.858 -9.895 1.00 64.32 O ATOM 0 H GLY A 36 7.098 4.655 -6.432 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.612 6.871 -7.612 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.891 5.152 -7.808 1.00 52.33 H new ATOM 527 N PRO A 37 6.518 4.951 -9.377 1.00 73.14 N ATOM 528 CA PRO A 37 5.778 4.884 -10.637 1.00 23.15 C ATOM 529 C PRO A 37 4.530 5.763 -10.647 1.00 63.30 C ATOM 530 O PRO A 37 4.315 6.536 -11.580 1.00 0.41 O ATOM 531 CB PRO A 37 5.398 3.409 -10.730 1.00 62.32 C ATOM 532 CG PRO A 37 5.278 2.951 -9.315 1.00 11.42 C ATOM 533 CD PRO A 37 6.212 3.808 -8.497 1.00 1.33 C ATOM 0 HA PRO A 37 6.371 5.249 -11.476 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.460 3.276 -11.269 1.00 62.32 H new ATOM 0 HB3 PRO A 37 6.157 2.839 -11.266 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.252 3.052 -8.962 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.543 1.897 -9.226 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.743 4.134 -7.569 1.00 1.33 H new ATOM 0 HD3 PRO A 37 7.115 3.263 -8.223 1.00 1.33 H new ATOM 541 N THR A 38 3.708 5.637 -9.611 1.00 72.51 N ATOM 542 CA THR A 38 2.479 6.420 -9.515 1.00 5.33 C ATOM 543 C THR A 38 2.634 7.569 -8.528 1.00 31.43 C ATOM 544 O THR A 38 2.038 8.632 -8.701 1.00 73.30 O ATOM 545 CB THR A 38 1.309 5.532 -9.076 1.00 71.42 C ATOM 546 OG1 THR A 38 0.224 6.322 -8.623 1.00 73.30 O ATOM 547 CG2 THR A 38 1.670 4.572 -7.963 1.00 44.04 C ATOM 0 H THR A 38 3.868 5.003 -8.828 1.00 72.51 H new ATOM 0 HA THR A 38 2.274 6.831 -10.504 1.00 5.33 H new ATOM 0 HB THR A 38 1.038 4.954 -9.960 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.578 5.764 -8.549 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.797 3.974 -7.701 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.473 3.915 -8.296 1.00 44.04 H new ATOM 0 HG23 THR A 38 2.000 5.135 -7.090 1.00 44.04 H new ATOM 555 N GLY A 39 3.413 7.340 -7.478 1.00 33.13 N ATOM 556 CA GLY A 39 3.600 8.358 -6.463 1.00 62.14 C ATOM 557 C GLY A 39 2.461 8.358 -5.458 1.00 14.14 C ATOM 558 O GLY A 39 2.467 9.125 -4.496 1.00 32.31 O ATOM 0 H GLY A 39 3.918 6.469 -7.312 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.544 8.188 -5.945 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.669 9.337 -6.937 1.00 62.14 H new ATOM 562 N TYR A 40 1.483 7.483 -5.691 1.00 12.43 N ATOM 563 CA TYR A 40 0.325 7.357 -4.820 1.00 72.12 C ATOM 564 C TYR A 40 0.335 5.991 -4.139 1.00 52.23 C ATOM 565 O TYR A 40 0.429 4.962 -4.809 1.00 63.24 O ATOM 566 CB TYR A 40 -0.960 7.519 -5.635 1.00 3.43 C ATOM 567 CG TYR A 40 -1.218 8.936 -6.102 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.253 9.645 -6.807 1.00 71.14 C ATOM 569 CD2 TYR A 40 -2.432 9.562 -5.844 1.00 11.45 C ATOM 570 CE1 TYR A 40 -0.487 10.936 -7.239 1.00 4.45 C ATOM 571 CE2 TYR A 40 -2.674 10.853 -6.274 1.00 41.14 C ATOM 572 CZ TYR A 40 -1.700 11.536 -6.970 1.00 61.44 C ATOM 573 OH TYR A 40 -1.938 12.820 -7.400 1.00 3.50 O ATOM 0 H TYR A 40 1.475 6.846 -6.487 1.00 12.43 H new ATOM 0 HA TYR A 40 0.366 8.137 -4.059 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -0.912 6.864 -6.505 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.805 7.186 -5.032 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.697 9.178 -7.021 1.00 71.14 H new ATOM 0 HD2 TYR A 40 -3.198 9.031 -5.299 1.00 11.45 H new ATOM 0 HE1 TYR A 40 0.275 11.473 -7.784 1.00 4.45 H new ATOM 0 HE2 TYR A 40 -3.623 11.325 -6.065 1.00 41.14 H new ATOM 0 HH TYR A 40 -2.840 13.094 -7.130 1.00 3.50 H new ATOM 583 N VAL A 41 0.245 5.976 -2.812 1.00 42.43 N ATOM 584 CA VAL A 41 0.253 4.718 -2.074 1.00 62.13 C ATOM 585 C VAL A 41 -1.064 4.476 -1.341 1.00 74.32 C ATOM 586 O VAL A 41 -1.579 5.357 -0.654 1.00 3.13 O ATOM 587 CB VAL A 41 1.408 4.664 -1.058 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.749 4.769 -1.768 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.261 5.763 -0.016 1.00 64.44 C ATOM 0 H VAL A 41 0.167 6.811 -2.232 1.00 42.43 H new ATOM 0 HA VAL A 41 0.391 3.933 -2.818 1.00 62.13 H new ATOM 0 HB VAL A 41 1.368 3.704 -0.544 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.554 4.729 -1.034 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.856 3.941 -2.469 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.800 5.713 -2.311 1.00 2.21 H new ATOM 0 HG21 VAL A 41 2.088 5.706 0.692 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.271 6.735 -0.509 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.318 5.636 0.516 1.00 64.44 H new ATOM 599 N GLU A 42 -1.598 3.267 -1.500 1.00 61.52 N ATOM 600 CA GLU A 42 -2.856 2.878 -0.870 1.00 3.23 C ATOM 601 C GLU A 42 -2.614 2.000 0.353 1.00 23.24 C ATOM 602 O GLU A 42 -1.480 1.614 0.641 1.00 50.54 O ATOM 603 CB GLU A 42 -3.732 2.122 -1.871 1.00 62.53 C ATOM 604 CG GLU A 42 -2.969 1.081 -2.672 1.00 13.02 C ATOM 605 CD GLU A 42 -3.727 -0.227 -2.807 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.944 -0.239 -2.530 1.00 31.14 O ATOM 607 OE2 GLU A 42 -3.101 -1.237 -3.191 1.00 2.41 O ATOM 0 H GLU A 42 -1.173 2.533 -2.067 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.363 3.788 -0.549 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.545 1.633 -1.335 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.187 2.836 -2.557 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.757 1.477 -3.665 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.009 0.892 -2.192 1.00 13.02 H new ATOM 614 N LYS A 43 -3.694 1.676 1.059 1.00 11.22 N ATOM 615 CA LYS A 43 -3.612 0.833 2.244 1.00 62.41 C ATOM 616 C LYS A 43 -4.441 -0.434 2.057 1.00 53.12 C ATOM 617 O LYS A 43 -5.655 -0.433 2.265 1.00 1.11 O ATOM 618 CB LYS A 43 -4.094 1.596 3.481 1.00 42.13 C ATOM 619 CG LYS A 43 -3.169 1.457 4.678 1.00 13.50 C ATOM 620 CD LYS A 43 -3.412 2.558 5.698 1.00 11.04 C ATOM 621 CE LYS A 43 -4.303 2.080 6.832 1.00 11.11 C ATOM 622 NZ LYS A 43 -5.232 3.147 7.297 1.00 54.40 N ATOM 0 H LYS A 43 -4.638 1.986 0.829 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.569 0.552 2.390 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.194 2.652 3.230 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.086 1.238 3.755 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.322 0.485 5.147 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.132 1.491 4.344 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.458 2.898 6.102 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -3.874 3.415 5.207 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -4.879 1.216 6.501 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -3.683 1.750 7.666 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -5.973 2.726 7.894 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -4.703 3.852 7.848 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -5.670 3.608 6.474 1.00 54.40 H new ATOM 636 N ILE A 44 -3.778 -1.514 1.658 1.00 32.43 N ATOM 637 CA ILE A 44 -4.453 -2.788 1.440 1.00 61.52 C ATOM 638 C ILE A 44 -4.231 -3.738 2.612 1.00 63.40 C ATOM 639 O ILE A 44 -3.108 -3.905 3.087 1.00 33.33 O ATOM 640 CB ILE A 44 -3.985 -3.468 0.133 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.457 -3.487 0.038 1.00 72.31 C ATOM 642 CG2 ILE A 44 -4.583 -2.761 -1.073 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.813 -4.601 0.832 1.00 31.45 C ATOM 0 H ILE A 44 -2.774 -1.533 1.479 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.517 -2.567 1.355 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.334 -4.500 0.144 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -2.168 -3.584 -1.008 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -2.068 -2.531 0.388 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -4.245 -3.250 -1.986 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.671 -2.806 -1.019 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -4.263 -1.719 -1.080 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.730 -4.551 0.717 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.071 -4.493 1.885 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.173 -5.563 0.467 1.00 31.45 H new ATOM 655 N THR A 45 -5.314 -4.356 3.078 1.00 55.41 N ATOM 656 CA THR A 45 -5.242 -5.289 4.197 1.00 51.25 C ATOM 657 C THR A 45 -5.289 -6.730 3.704 1.00 40.22 C ATOM 658 O THR A 45 -6.040 -7.057 2.785 1.00 1.12 O ATOM 659 CB THR A 45 -6.392 -5.034 5.174 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.697 -3.653 5.239 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.096 -5.506 6.581 1.00 42.42 C ATOM 0 H THR A 45 -6.251 -4.227 2.697 1.00 55.41 H new ATOM 0 HA THR A 45 -4.295 -5.130 4.712 1.00 51.25 H new ATOM 0 HB THR A 45 -7.235 -5.606 4.786 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.436 -3.510 5.867 1.00 3.01 H new ATOM 0 HG21 THR A 45 -6.951 -5.296 7.223 1.00 42.42 H new ATOM 0 HG22 THR A 45 -5.904 -6.579 6.572 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.219 -4.984 6.963 1.00 42.42 H new ATOM 669 N CYS A 46 -4.481 -7.591 4.317 1.00 64.32 N ATOM 670 CA CYS A 46 -4.434 -8.996 3.933 1.00 13.53 C ATOM 671 C CYS A 46 -5.339 -9.841 4.817 1.00 55.44 C ATOM 672 O CYS A 46 -5.145 -9.916 6.030 1.00 70.35 O ATOM 673 CB CYS A 46 -2.999 -9.524 3.999 1.00 22.14 C ATOM 674 SG CYS A 46 -1.899 -8.821 2.725 1.00 51.55 S ATOM 0 H CYS A 46 -3.852 -7.340 5.080 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.793 -9.070 2.906 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.586 -9.305 4.984 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -3.015 -10.609 3.894 1.00 22.14 H new ATOM 679 N SER A 47 -6.322 -10.491 4.200 1.00 45.25 N ATOM 680 CA SER A 47 -7.252 -11.345 4.927 1.00 42.35 C ATOM 681 C SER A 47 -6.489 -12.330 5.806 1.00 14.03 C ATOM 682 O SER A 47 -6.979 -12.759 6.849 1.00 21.44 O ATOM 683 CB SER A 47 -8.151 -12.104 3.948 1.00 63.32 C ATOM 684 OG SER A 47 -8.906 -13.100 4.615 1.00 14.35 O ATOM 0 H SER A 47 -6.494 -10.441 3.196 1.00 45.25 H new ATOM 0 HA SER A 47 -7.876 -10.716 5.563 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.824 -11.405 3.451 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.540 -12.565 3.172 1.00 63.32 H new ATOM 0 HG SER A 47 -9.473 -13.569 3.968 1.00 14.35 H new ATOM 690 N SER A 48 -5.279 -12.670 5.376 1.00 3.45 N ATOM 691 CA SER A 48 -4.435 -13.588 6.119 1.00 4.33 C ATOM 692 C SER A 48 -3.621 -12.831 7.161 1.00 11.24 C ATOM 693 O SER A 48 -2.632 -12.173 6.836 1.00 45.14 O ATOM 694 CB SER A 48 -3.504 -14.347 5.170 1.00 32.31 C ATOM 695 OG SER A 48 -3.874 -15.713 5.078 1.00 44.11 O ATOM 0 H SER A 48 -4.863 -12.320 4.513 1.00 3.45 H new ATOM 0 HA SER A 48 -5.074 -14.309 6.629 1.00 4.33 H new ATOM 0 HB2 SER A 48 -3.537 -13.890 4.181 1.00 32.31 H new ATOM 0 HB3 SER A 48 -2.476 -14.268 5.524 1.00 32.31 H new ATOM 0 HG SER A 48 -3.266 -16.176 4.465 1.00 44.11 H new ATOM 701 N SER A 49 -4.064 -12.925 8.410 1.00 21.11 N ATOM 702 CA SER A 49 -3.412 -12.256 9.538 1.00 51.02 C ATOM 703 C SER A 49 -3.803 -10.783 9.612 1.00 25.33 C ATOM 704 O SER A 49 -3.242 -10.029 10.408 1.00 51.41 O ATOM 705 CB SER A 49 -1.883 -12.382 9.461 1.00 14.34 C ATOM 706 OG SER A 49 -1.401 -13.326 10.402 1.00 42.14 O ATOM 0 H SER A 49 -4.887 -13.468 8.673 1.00 21.11 H new ATOM 0 HA SER A 49 -3.757 -12.756 10.443 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.590 -12.684 8.455 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.425 -11.411 9.648 1.00 14.34 H new ATOM 0 HG SER A 49 -0.426 -13.389 10.332 1.00 42.14 H new ATOM 712 N LYS A 50 -4.762 -10.371 8.780 1.00 72.14 N ATOM 713 CA LYS A 50 -5.212 -8.981 8.757 1.00 20.52 C ATOM 714 C LYS A 50 -4.016 -8.038 8.813 1.00 2.24 C ATOM 715 O LYS A 50 -3.737 -7.430 9.847 1.00 33.43 O ATOM 716 CB LYS A 50 -6.154 -8.709 9.932 1.00 22.21 C ATOM 717 CG LYS A 50 -7.623 -8.694 9.541 1.00 61.25 C ATOM 718 CD LYS A 50 -7.982 -7.434 8.770 1.00 54.41 C ATOM 719 CE LYS A 50 -9.296 -7.593 8.024 1.00 54.43 C ATOM 720 NZ LYS A 50 -9.900 -6.277 7.676 1.00 32.11 N ATOM 0 H LYS A 50 -5.240 -10.980 8.116 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.753 -8.806 7.827 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -5.997 -9.470 10.696 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -5.896 -7.749 10.380 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.848 -9.570 8.933 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.240 -8.761 10.437 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -8.053 -6.592 9.459 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.187 -7.200 8.062 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.129 -8.168 7.113 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.995 -8.162 8.637 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -10.795 -6.429 7.168 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -10.083 -5.738 8.546 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -9.244 -5.744 7.070 1.00 32.11 H new ATOM 734 N ARG A 51 -3.301 -7.940 7.700 1.00 1.11 N ATOM 735 CA ARG A 51 -2.122 -7.091 7.626 1.00 14.13 C ATOM 736 C ARG A 51 -2.291 -6.000 6.577 1.00 53.14 C ATOM 737 O ARG A 51 -2.509 -6.281 5.398 1.00 22.30 O ATOM 738 CB ARG A 51 -0.888 -7.941 7.322 1.00 42.52 C ATOM 739 CG ARG A 51 0.161 -7.907 8.421 1.00 52.54 C ATOM 740 CD ARG A 51 1.308 -8.860 8.127 1.00 73.22 C ATOM 741 NE ARG A 51 2.056 -9.205 9.333 1.00 64.03 N ATOM 742 CZ ARG A 51 2.859 -8.361 9.976 1.00 42.13 C ATOM 743 NH1 ARG A 51 3.021 -7.120 9.531 1.00 21.42 N ATOM 744 NH2 ARG A 51 3.502 -8.756 11.065 1.00 50.42 N ATOM 0 H ARG A 51 -3.518 -8.438 6.837 1.00 1.11 H new ATOM 0 HA ARG A 51 -1.990 -6.603 8.592 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.199 -8.973 7.160 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.439 -7.594 6.392 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.547 -6.893 8.526 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.299 -8.173 9.373 1.00 52.54 H new ATOM 0 HD2 ARG A 51 0.916 -9.769 7.671 1.00 73.22 H new ATOM 0 HD3 ARG A 51 1.981 -8.404 7.401 1.00 73.22 H new ATOM 0 HE ARG A 51 1.957 -10.150 9.705 1.00 64.03 H new ATOM 0 HH11 ARG A 51 2.529 -6.810 8.693 1.00 21.42 H new ATOM 0 HH12 ARG A 51 3.638 -6.477 10.027 1.00 21.42 H new ATOM 0 HH21 ARG A 51 3.382 -9.708 11.411 1.00 50.42 H new ATOM 0 HH22 ARG A 51 4.117 -8.108 11.557 1.00 50.42 H new ATOM 758 N ASN A 52 -2.184 -4.752 7.018 1.00 34.42 N ATOM 759 CA ASN A 52 -2.318 -3.608 6.123 1.00 23.12 C ATOM 760 C ASN A 52 -0.956 -3.168 5.606 1.00 31.12 C ATOM 761 O ASN A 52 -0.148 -2.607 6.346 1.00 2.31 O ATOM 762 CB ASN A 52 -3.012 -2.444 6.836 1.00 20.24 C ATOM 763 CG ASN A 52 -2.457 -2.196 8.225 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.319 -2.556 8.526 1.00 5.34 O ATOM 765 ND2 ASN A 52 -3.262 -1.579 9.082 1.00 3.21 N ATOM 0 H ASN A 52 -2.005 -4.506 7.991 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.931 -3.912 5.274 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -2.902 -1.539 6.238 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.080 -2.651 6.907 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -2.944 -1.386 10.032 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -4.198 -1.298 8.790 1.00 3.21 H new ATOM 772 N GLU A 53 -0.705 -3.430 4.329 1.00 41.33 N ATOM 773 CA GLU A 53 0.562 -3.066 3.710 1.00 4.05 C ATOM 774 C GLU A 53 0.424 -1.777 2.908 1.00 61.35 C ATOM 775 O GLU A 53 -0.684 -1.332 2.613 1.00 75.32 O ATOM 776 CB GLU A 53 1.051 -4.199 2.804 1.00 12.24 C ATOM 777 CG GLU A 53 2.216 -4.983 3.386 1.00 2.20 C ATOM 778 CD GLU A 53 3.373 -4.093 3.792 1.00 62.15 C ATOM 779 OE1 GLU A 53 3.583 -3.053 3.131 1.00 35.21 O ATOM 780 OE2 GLU A 53 4.070 -4.434 4.770 1.00 30.34 O ATOM 0 H GLU A 53 -1.363 -3.893 3.702 1.00 41.33 H new ATOM 0 HA GLU A 53 1.294 -2.901 4.501 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.224 -4.882 2.612 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.349 -3.781 1.842 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.873 -5.545 4.255 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.562 -5.710 2.652 1.00 2.20 H new ATOM 787 N PHE A 54 1.559 -1.182 2.560 1.00 62.12 N ATOM 788 CA PHE A 54 1.570 0.057 1.794 1.00 52.31 C ATOM 789 C PHE A 54 1.930 -0.212 0.337 1.00 20.21 C ATOM 790 O PHE A 54 3.100 -0.384 -0.004 1.00 71.11 O ATOM 791 CB PHE A 54 2.561 1.050 2.401 1.00 31.23 C ATOM 792 CG PHE A 54 1.953 1.941 3.447 1.00 44.21 C ATOM 793 CD1 PHE A 54 0.775 2.625 3.194 1.00 60.55 C ATOM 794 CD2 PHE A 54 2.559 2.094 4.684 1.00 53.04 C ATOM 795 CE1 PHE A 54 0.213 3.445 4.154 1.00 31.14 C ATOM 796 CE2 PHE A 54 2.002 2.913 5.647 1.00 20.43 C ATOM 797 CZ PHE A 54 0.828 3.589 5.382 1.00 5.43 C ATOM 0 H PHE A 54 2.485 -1.539 2.797 1.00 62.12 H new ATOM 0 HA PHE A 54 0.569 0.488 1.831 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.391 0.499 2.843 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.977 1.668 1.605 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.290 2.516 2.235 1.00 60.55 H new ATOM 0 HD2 PHE A 54 3.477 1.567 4.898 1.00 53.04 H new ATOM 0 HE1 PHE A 54 -0.706 3.972 3.944 1.00 31.14 H new ATOM 0 HE2 PHE A 54 2.485 3.024 6.607 1.00 20.43 H new ATOM 0 HZ PHE A 54 0.391 4.230 6.134 1.00 5.43 H new ATOM 807 N LYS A 55 0.916 -0.248 -0.520 1.00 44.01 N ATOM 808 CA LYS A 55 1.121 -0.496 -1.941 1.00 73.11 C ATOM 809 C LYS A 55 0.855 0.767 -2.754 1.00 63.12 C ATOM 810 O LYS A 55 0.477 1.797 -2.203 1.00 60.32 O ATOM 811 CB LYS A 55 0.213 -1.632 -2.418 1.00 13.23 C ATOM 812 CG LYS A 55 0.947 -2.705 -3.207 1.00 41.25 C ATOM 813 CD LYS A 55 0.204 -4.031 -3.175 1.00 62.10 C ATOM 814 CE LYS A 55 -1.193 -3.905 -3.761 1.00 31.24 C ATOM 815 NZ LYS A 55 -1.285 -4.517 -5.116 1.00 13.13 N ATOM 0 H LYS A 55 -0.059 -0.108 -0.254 1.00 44.01 H new ATOM 0 HA LYS A 55 2.160 -0.789 -2.091 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.265 -2.092 -1.553 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.581 -1.216 -3.038 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.067 -2.379 -4.240 1.00 41.25 H new ATOM 0 HG3 LYS A 55 1.948 -2.838 -2.797 1.00 41.25 H new ATOM 0 HD2 LYS A 55 0.768 -4.778 -3.734 1.00 62.10 H new ATOM 0 HD3 LYS A 55 0.137 -4.386 -2.147 1.00 62.10 H new ATOM 0 HE2 LYS A 55 -1.910 -4.386 -3.096 1.00 31.24 H new ATOM 0 HE3 LYS A 55 -1.469 -2.852 -3.819 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -1.415 -3.769 -5.827 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -0.410 -5.041 -5.321 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -2.094 -5.169 -5.148 1.00 13.13 H new ATOM 829 N SER A 56 1.055 0.680 -4.064 1.00 61.14 N ATOM 830 CA SER A 56 0.834 1.820 -4.949 1.00 14.20 C ATOM 831 C SER A 56 -0.256 1.504 -5.970 1.00 33.41 C ATOM 832 O SER A 56 -0.295 0.403 -6.521 1.00 61.31 O ATOM 833 CB SER A 56 2.134 2.191 -5.669 1.00 42.24 C ATOM 834 OG SER A 56 2.308 1.420 -6.845 1.00 4.04 O ATOM 0 H SER A 56 1.370 -0.167 -4.538 1.00 61.14 H new ATOM 0 HA SER A 56 0.509 2.667 -4.344 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.121 3.251 -5.925 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.980 2.035 -5.000 1.00 42.24 H new ATOM 0 HG SER A 56 3.145 1.679 -7.285 1.00 4.04 H new ATOM 840 N CYS A 57 -1.140 2.467 -6.222 1.00 64.24 N ATOM 841 CA CYS A 57 -2.220 2.260 -7.183 1.00 63.31 C ATOM 842 C CYS A 57 -2.287 3.402 -8.188 1.00 53.51 C ATOM 843 O CYS A 57 -1.390 4.243 -8.251 1.00 2.13 O ATOM 844 CB CYS A 57 -3.571 2.087 -6.464 1.00 44.32 C ATOM 845 SG CYS A 57 -4.534 3.617 -6.177 1.00 74.43 S ATOM 0 H CYS A 57 -1.131 3.387 -5.781 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.006 1.342 -7.730 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.184 1.400 -7.047 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.388 1.611 -5.501 1.00 44.32 H new ATOM 850 N ARG A 58 -3.357 3.424 -8.970 1.00 31.41 N ATOM 851 CA ARG A 58 -3.548 4.460 -9.972 1.00 62.35 C ATOM 852 C ARG A 58 -4.575 5.472 -9.488 1.00 33.04 C ATOM 853 O ARG A 58 -5.709 5.117 -9.167 1.00 54.43 O ATOM 854 CB ARG A 58 -3.995 3.846 -11.301 1.00 21.10 C ATOM 855 CG ARG A 58 -3.436 2.454 -11.554 1.00 44.23 C ATOM 856 CD ARG A 58 -3.935 1.883 -12.871 1.00 3.11 C ATOM 857 NE ARG A 58 -2.938 2.002 -13.932 1.00 31.04 N ATOM 858 CZ ARG A 58 -1.771 1.363 -13.928 1.00 14.44 C ATOM 859 NH1 ARG A 58 -1.450 0.559 -12.922 1.00 70.32 N ATOM 860 NH2 ARG A 58 -0.922 1.528 -14.934 1.00 52.21 N ATOM 0 H ARG A 58 -4.107 2.734 -8.929 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.598 4.970 -10.130 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -5.084 3.799 -11.321 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -3.690 4.503 -12.115 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.347 2.495 -11.564 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -3.723 1.792 -10.737 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -4.196 0.834 -12.735 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -4.846 2.402 -13.169 1.00 3.11 H new ATOM 0 HE ARG A 58 -3.149 2.611 -14.723 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -2.099 0.428 -12.146 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -0.554 0.072 -12.924 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -1.164 2.144 -15.710 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -0.027 1.038 -14.932 1.00 52.21 H new ATOM 874 N SER A 59 -4.168 6.731 -9.425 1.00 52.53 N ATOM 875 CA SER A 59 -5.049 7.792 -8.966 1.00 74.44 C ATOM 876 C SER A 59 -5.647 8.561 -10.140 1.00 41.43 C ATOM 877 O SER A 59 -6.737 9.122 -10.037 1.00 4.30 O ATOM 878 CB SER A 59 -4.283 8.745 -8.052 1.00 45.24 C ATOM 879 OG SER A 59 -2.913 8.798 -8.407 1.00 1.43 O ATOM 0 H SER A 59 -3.232 7.042 -9.686 1.00 52.53 H new ATOM 0 HA SER A 59 -5.868 7.336 -8.409 1.00 74.44 H new ATOM 0 HB2 SER A 59 -4.717 9.743 -8.115 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.382 8.419 -7.017 1.00 45.24 H new ATOM 0 HG SER A 59 -2.451 9.443 -7.832 1.00 1.43 H new